› 5sy2

X-ray diffraction
2.25Å resolution

Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

Released:
DOI: 10.2210/pdb5sy2/pdb
PDB entry 5sy2 coloured by chain, front view.
PDB entry 5sy2 coloured by chain, side view.
PDB entry 5sy2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Imaeda Y, Tawada M, Suzuki S, Tomimoto M, Kondo M, Tarui N, Sanada T, Kanagawa R, Snell G, Behnke CA, Kubo K, Kuroita T
Bioorg Med Chem 24 5771-5780 (2016)
PMID: 27687967

Function and Biology Details

Reaction catalysed: 
Cleavage of Leu-|- bond in angiotensinogen to generate angiotensin I.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric
homo hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133570 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Renin Chains: A, B
Molecule details ›
Chains: A, B
Length: 340 amino acids
Theoretical weight: 37.27 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P00797 (Residues: 67-406; Coverage: 89%)
Gene name: REN
Sequence domains: Eukaryotic aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

5 bound ligands:
Ligand NAG 2 x NAG
Ligand 74V 2 x 74V
Ligand PGE 1 x PGE
Ligand DMS 2 x DMS
Ligand 1PE 1 x 1PE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P213
Unit cell:
a: 137.54Å b: 137.54Å c: 137.54Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.185 0.221
Expression system: Homo sapiens

Quick links

Citations

1 citations in other articles

Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Imaeda et al. (2016)

1 mention without citation

Flap Dynamics in Pepsin-Like Aspartic Proteases: A Computational Perspective Using Plasmepsin-II and BACE-1 as Model Systems.
Bhakat et al. (2022)